2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]acetamide

C6H9N3O2S — CID 42281633

IUPAC2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]acetamide
SMILESNC(=O)Cn1c(CO)c[nH]c1=S
InChIInChI=1S/C6H9N3O2S/c7-5(11)2-9-4(3-10)1-8-6(9)12/h1,10H,2-3H2,(H2,7,11)(H,8,12)
InChIKeyLCSDARWFYWMPSN-UHFFFAOYSA-N
MW187.22 g/mol
LogP-0.48
Rot. Bonds3

About 2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]acetamide

2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]acetamide (PubChem CID 42281633) has the molecular formula C6H9N3O2S and a molecular weight of 187.22 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]acetamide
PubChem CID42281633
Molecular FormulaC6H9N3O2S
Molecular Weight187.22 g/mol
Exact Mass187.04
IUPAC Name2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]acetamide
SMILESNC(=O)Cn1c(CO)c[nH]c1=S
InChIInChI=1S/C6H9N3O2S/c7-5(11)2-9-4(3-10)1-8-6(9)12/h1,10H,2-3H2,(H2,7,11)(H,8,12)
InChIKeyLCSDARWFYWMPSN-UHFFFAOYSA-N
XLogP-0.48
TPSA84.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]acetamide?
The IUPAC name of 2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]acetamide (CID 42281633) is 2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]acetamide.
What is the SMILES notation for 2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]acetamide?
The canonical SMILES for 2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]acetamide is NC(=O)Cn1c(CO)c[nH]c1=S.
What is the InChIKey of 2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]acetamide?
The InChIKey is LCSDARWFYWMPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2S/c7-5(11)2-9-4(3-10)1-8-6(9)12/h1,10H,2-3H2,(H2,7,11)(H,8,12).
What are the key properties of 2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]acetamide?
2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]acetamide has a molecular weight of 187.22 g/mol, XLogP of -0.48, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]acetamide is sourced from PubChem (CID 42281633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).